butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate

C27H34N6O7 — CID 154998895

About butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate

butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 154998895) has the molecular formula C27H34N6O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 154998895
• Molecular Formula: C27H34N6O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• IUPAC Name: butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCOC(=O)N1COCC1(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3cccc(CC=O)c3)c(=O)n2)CC1
• InChI: InChI=1S/C27H34N6O7/c1-3-4-16-40-26(38)33-19-39-18-27(33,2)23(35)30-11-13-31(14-12-30)24(36)28-22-8-10-32(25(37)29-22)21-7-5-6-20(17-21)9-15-34/h5-8,10,15,17H,3-4,9,11-14,16,18-19H2,1-2H3,(H,28,29,36,37)
• InChIKey: RFBYRRROGAMKCJ-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 143.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate (CID 154998895) is butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate is CCCCOC(=O)N1COCC1(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3cccc(CC=O)c3)c(=O)n2)CC1.

What is the InChIKey of butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is RFBYRRROGAMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O7/c1-3-4-16-40-26(38)33-19-39-18-27(33,2)23(35)30-11-13-31(14-12-30)24(36)28-22-8-10-32(25(37)29-22)21-7-5-6-20(17-21)9-15-34/h5-8,10,15,17H,3-4,9,11-14,16,18-19H2,1-2H3,(H,28,29,36,37).

What are the key properties of butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate?

butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-methyl-4-[4-[[2-oxo-1-[3-(2-oxoethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154998895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).